2,2,3,3,4,4,4-heptafluorobutanoic acid;4-methylbenzenesulfonic acid

C11H9F7O5S — CID 89486117

IUPAC2,2,3,3,4,4,4-heptafluorobutanoic acid;4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)cc1.O=C(O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C7H8O3S.C4HF7O2/c1-6-2-4-7(5-3-6)11(8,9)10;5-2(6,1(12)13)3(7,8)4(9,10)11/h2-5H,1H3,(H,8,9,10);(H,12,13)
InChIKeyNWCSUDUGXWCVHF-UHFFFAOYSA-N
MW386.24 g/mol
LogP3.15
Rot. Bonds3

About 2,2,3,3,4,4,4-heptafluorobutanoic acid;4-methylbenzenesulfonic acid

2,2,3,3,4,4,4-heptafluorobutanoic acid;4-methylbenzenesulfonic acid (PubChem CID 89486117) has the molecular formula C11H9F7O5S and a molecular weight of 386.24 g/mol. Its IUPAC name is 2,2,3,3,4,4,4-heptafluorobutanoic acid;4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name2,2,3,3,4,4,4-heptafluorobutanoic acid;4-methylbenzenesulfonic acid
PubChem CID89486117
Molecular FormulaC11H9F7O5S
Molecular Weight386.24 g/mol
Exact Mass386.01
IUPAC Name2,2,3,3,4,4,4-heptafluorobutanoic acid;4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)cc1.O=C(O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C7H8O3S.C4HF7O2/c1-6-2-4-7(5-3-6)11(8,9)10;5-2(6,1(12)13)3(7,8)4(9,10)11/h2-5H,1H3,(H,8,9,10);(H,12,13)
InChIKeyNWCSUDUGXWCVHF-UHFFFAOYSA-N
XLogP3.15
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.24
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

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CID 173086040
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CID 175571921
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CID 87973171
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CID 162157785
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CID 175141625

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,4,4,4-heptafluorobutanoic acid;4-methylbenzenesulfonic acid?
The IUPAC name of 2,2,3,3,4,4,4-heptafluorobutanoic acid;4-methylbenzenesulfonic acid (CID 89486117) is 2,2,3,3,4,4,4-heptafluorobutanoic acid;4-methylbenzenesulfonic acid.
What is the SMILES notation for 2,2,3,3,4,4,4-heptafluorobutanoic acid;4-methylbenzenesulfonic acid?
The canonical SMILES for 2,2,3,3,4,4,4-heptafluorobutanoic acid;4-methylbenzenesulfonic acid is Cc1ccc(S(=O)(=O)O)cc1.O=C(O)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 2,2,3,3,4,4,4-heptafluorobutanoic acid;4-methylbenzenesulfonic acid?
The InChIKey is NWCSUDUGXWCVHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O3S.C4HF7O2/c1-6-2-4-7(5-3-6)11(8,9)10;5-2(6,1(12)13)3(7,8)4(9,10)11/h2-5H,1H3,(H,8,9,10);(H,12,13).
What are the key properties of 2,2,3,3,4,4,4-heptafluorobutanoic acid;4-methylbenzenesulfonic acid?
2,2,3,3,4,4,4-heptafluorobutanoic acid;4-methylbenzenesulfonic acid has a molecular weight of 386.24 g/mol, XLogP of 3.15, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,4,4-heptafluorobutanoic acid;4-methylbenzenesulfonic acid is sourced from PubChem (CID 89486117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).